2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one

C7H6N4O3S — CID 141021243

IUPAC2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ncc2cnc(=O)[nH]c2n1
InChIInChI=1S/C7H6N4O3S/c1-15(13,14)7-9-3-4-2-8-6(12)10-5(4)11-7/h2-3H,1H3,(H,8,9,10,11,12)
InChIKeyJZWRZLYYOJBRSP-UHFFFAOYSA-N
MW226.22 g/mol
LogP-0.88
Rot. Bonds1

About 2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one

2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one (PubChem CID 141021243) has the molecular formula C7H6N4O3S and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one
PubChem CID141021243
Molecular FormulaC7H6N4O3S
Molecular Weight226.22 g/mol
Exact Mass226.02
IUPAC Name2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ncc2cnc(=O)[nH]c2n1
InChIInChI=1S/C7H6N4O3S/c1-15(13,14)7-9-3-4-2-8-6(12)10-5(4)11-7/h2-3H,1H3,(H,8,9,10,11,12)
InChIKeyJZWRZLYYOJBRSP-UHFFFAOYSA-N
XLogP-0.88
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-2-methylsulfonyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 172528149
7-(1-hydroxyethyl)-1H-pyrido[2,3-d]pyrimidin-2-one
CID 140989785
2-methylsulfonylpyrido[4,3-d]pyrimidine
CID 83884276
(5-bromo-2-methylsulfonylpyrimidin-4-yl)hydrazine
CID 163304288
N-methyl-6-methylsulfonyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 133056015
5-(aminomethyl)-6-methylsulfonyl-1H-pyrimidin-2-one
CID 133057501
6-bromo-1H-pyrido[2,3-d]pyrimidin-2-one
CID 118036732
2-methylsulfonylpyrimidine-5-thiol
CID 75480815
ethane;5-methyl-2-methylsulfonylpyrimidine
CID 176693860
(5-ethyl-2-methylsulfonylpyrimidin-4-yl)hydrazine
CID 174902540
2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;hydrochloride
CID 131847253
7-methyl-1,6-dihydropyrimido[4,5-d]pyrimidine-2,5-dione
CID 163365412

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one (CID 141021243) is 2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one is CS(=O)(=O)c1ncc2cnc(=O)[nH]c2n1.
What is the InChIKey of 2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is JZWRZLYYOJBRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3S/c1-15(13,14)7-9-3-4-2-8-6(12)10-5(4)11-7/h2-3H,1H3,(H,8,9,10,11,12).
What are the key properties of 2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one?
2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 226.22 g/mol, XLogP of -0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-8H-pyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 141021243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).